Half-metallic Gap Research Articles

Spin generation in completely MBE-grown Co2FeSi/MgO/GaAs lateral spin valves

We demonstrate first measurements of successful spin generation in crystalline ${\mathrm{Co}}_{2}\mathrm{FeSi}$/MgO/GaAs hybrid structures grown by molecular-beam epitaxy (MBE) with different MgO interlayer thicknesses. Using nonlocal spin valve and nonlocal Hanle measurement configurations, we determine spin lifetimes of $\ensuremath{\tau}\ensuremath{\approx}100$ ns and spin diffusion lengths of $\ensuremath{\lambda}\ensuremath{\approx}5.6\phantom{\rule{4pt}{0ex}}\ensuremath{\mu}\mathrm{m}$ for different MgO layer thicknesses, proving the high quality of the GaAs transport channel. For an optimized MgO layer thickness, the bias dependence of the spin valve signals indicates the verification of the half-metallic gap (upper edge) of ${\mathrm{Co}}_{2}\mathrm{FeSi}$ in accordance with first-principles calculations. In addition to that, spin generation efficiencies of up to $18%$ reveal the high potential of MgO interlayers at the ${\mathrm{Co}}_{2}\mathrm{FeSi}$/GaAs interface for further device applications.

The electronic structures and properties for carbon doped aluminum phosphide

Based on the first-principle method, the effects of carbon dopants on AlP are studied. Our investigations indicate carbons substituting aluminum (CAl) or phosphorus (CP) cannot induce the AlP to be magnetic system. The AlP with CAl defects shows n-type metallic characteristic. As the carbons forming the interstitial doped configurations (Cint), a few percent of Cint could induce the AlP to be a half-metallic ferromagnet, and the half-metallic gaps could reach 0.45∼0.48 eV. Mean field theory predicts the Curie temperature for Cint doped configurations would be above room temperature. Formation energies indicate that Cint, CAl and CP defects could be realized experimentally. Positive pair binding energies indicate that carbon would form homogenous distribution in AlP host. This research suggests carbon is a promising dopant, and could be utilized to functionalize the AlP's properties for versatile applications.

Electronic structures, magnetic properties and strain effects of quaternary Heusler alloys FeMnCrZ (Z = P, As, Sb, Bi, Se, Te)

We have systematically investigated the electronic structures, magnetic properties and strain effects of quaternary Heusler compounds FeMnCrZ (Z = P, As, Sb, Bi, Se, Te) by using the self-consistent full-potential linearized-augmented plane-wave (FPLAPW) method with the generalized gradient approximation (GGA) and the local density approximation (LDA) + U methods based on the density functional theory (DFT). By analyzing the electronic structures of these six compounds within GGA, we have found that the FeMnCrAs, FeMnCrSb, and FeMnCrTe alloys show excellent half-metallic ferrimagnetism, and the FeMnCrP and FeMnCrBi compounds present near half-metallicity. By using the LDA + U method, we found that FeMnCrP, FeMnCrAs and FeMnCrTe are half-metals. The total spin magnetic moments for all the half-metals satisfy the Slater-Pauling 24 electron-rule, confirming the existence of the half-metallic gap. The estimated Curie temperatures of all compounds exceed the room temperature, making the half-metal compounds promising for spintronic applications. Finally, the effects of uniform and tetragonal strain have been investigated. The half-metallicity can be either enhanced, reduced or destroyed by a uniform strain. A ferrimagnetism to ferromagnetism phase transition can be induced by a uniform lattice expansion within the LDA + U method. The effects of the tetragonal distortion turn out to be negligible for these compounds.

First-Principles Study of Ferromagnetic KxCa1−xN Novel Alloy

We report a first-principles investigation of electronic and magnetic properties of KxCa1−xN novel alloy. Results on total energy calculations confirm a ferromagnetic order for all K concentration with a total magnetic moment ranging from 1 to 2μB per cation. As for the parent compounds, CaN and KN, the origin of magnetism arises from the polarization of the nitrogen p-orbitals. The variation of the lattice constant as function with K composition exhibits a deviation from the Vegard’s law. From the spin-polarized calculations, we show that the half-metallic gap increase with K composition, whereas energy band gap in the semiconducting spin part remains constant around 3 eV.

Structural, electronic, elastic and mechanical properties of novel ZrMnAs half Heusler alloy from first principles

The influence of the properties of various materials researched on in literature such as the generalized Slater-Pauling behavior, half metallic property, and the effect of crystalline ordering, hydrostatic strain, thermodynamic properties, elastic behavior and more, have significant effects on the behavior of the materials hence rendering many half Heusler (HH) alloys ineffective for application in spintronics.We report the effect of Slater-Pauling behavior, half metallicity and crystalline ordering on the properties of three distinct phases of novel HH ZrMnAs (VEC = 16) alloy which are α- [As (0, 0, 0), Mn (0.5, 0.5, 0.5), Zr (0.25, 0.25, 0.25)] phase, β- [Mn (0, 0, 0), Zr (0.5, 0.5, 0.5), As (0.25, 0.25, 0.25)] phase and γ- [As (0, 0, 0), Zr (0.5, 0.5, 0.5), Mn (0.25, 0.25, 0.25)] phase. With emphasis on effect of the interaction of magnetic-rich Mn at all possible Wyckoff positions. The most stable phase in the face of the three phases checked is the γ- phase and it exhibits a stable half metallic behavior under hydrostatic pressure at lattice parameters between 10.84 a.u. and 12.04 a.u. It also has a magnetic moment of 2 μB in line with the Slater-Pauling rule for half metallic materials with a half metallic band gap of 1.6 eV. The electronic structure calculation reveals a semiconducting band gap in the majority band and a metallic behavior in the minority band of the alloy. Confirming a half metallic character in the γ- phase of the alloy hence, presenting it as a promising material for application in spintronic devices. The elastic property investigation of the alloy shows that the β- and γ- phases has a bulk to shear modulus (B/G) ratio of 4.364 and 4.518 respectively as against the critical value of 1.75 confirming they are ductile materials.

Effect of Strain on the Elastic, Electronic, and Magnetic Properties of Fluoro-Pervskite RbMnF3 and RbFeF3

The elastic constants, electronic structure, and magnetic properties of rubidium-based fluoro-pervskite ferromagnetic semiconductor RbMnF3 and ferromagnetic half-metal RbFeF3 under strain were studied by first-principle methods. The calculation of elastic constants and mechanical parameters shows that both RbMnF3 and RbFeF3 have very stable mechanical properties in the strain range studied. In the strain range of − 6.0 to 10.0%, the ferromagnetic semiconductor characteristics of RbMnF3 can be maintained, and the semiconductor band gap can be increased from 1.49 eV at equilibrium to a maximum value of 1.80 eV under strain. The half-metallicity of RbFeF3 can also be preserved in the strain range of − 8.0 to 10.0%, and the half-metallic gap can reach up to 1.19 eV in this strain range. When RbMnF3 and RbFeF3 are ferromagnetic semiconductor and ferromagnetic half-metal, respectively, their molecular magnetic moments are integer values, and transition metal atoms are the most important contributors to total magnetic moment. Strong correlation correction does not change the physical properties of RbMnF3 and RbFeF3 in equilibrium state.

Substrate-induced half-metallic property in epitaxial silicene

For most practical applications in electronic devices, two-dimensional materials should be transferred onto semiconducting or insulating substrates, since they are usually generated on metallic substrates. However, the transfer often leads to wrinkles, damages, contaminations and so on which would destroy the intrinsic properties of samples. Thus, directly generating two-dimensional materials on nonmetallic substrates has been a desirable goal for a long time. Here, via a swarm structure search method and density functional theory, we employed an insulating N-terminated cubic boron nitride(111) surface as a substrate for the generation of silicene. The result tells that the silicene exhibits a ferromagnetic half-metal with a half-metallic band gap of . This feature is driven by the strong interaction between silicon and surface nitrogen atoms. The magnetic moments are mainly located on surface nitrogen sites without bonding silicon atoms and the value is . In the spin-up channel, it behaves as a direct band gap semiconductor with a gap of , while it exhibits metallic characteristic in the spin-down channel. Besides, both the magnetic and electronic properties are not sensitive to the external compressive strain. This work maybe opens the way for the utility of silicene in the spintronic field.

Half-metallic ferrimagnets behavior of a new quaternary Heusler alloy CrCoScZ (Z = Si, Ge, Sn)

The structure, magnetism, electronic properties and Curie temperature of LiMgPdSn-type quaternary Heusler alloys, CrCoScZ (Z=Si, Ge, Sn), are intensively studied using first-principles calculations through generalized gradient approximation (GGA) within the density functional theory (DFT). We find that the new alloys are potential half-metallic ferrimagnets with stable lowest-energy structures and half-metallic gaps of about 0.7 eV at the Fermi level (EF). All alloys have a magnetic moment of 4 μB per primitive cell, in good agreement with the Slater–Pauling rule for half-metallic ferrimagnets with inverse-Heusler structures. The half-metallicity or high spin polarization can be reserved in transition-metal atom Cr–Sc swap disordered structures. The ferromagnetic coupling among the neighbor transition metals, the anti-ferromagnetic coupling among the next neighbor transition metals and the RKKY magnetic interaction referring to main group element play significant roles in the magnetism of CrCoScZ. Based on the mean field approximation, the Curie temperature is found to be higher than room temperature. Thus, CrCoScZ has potential applications in spin-injection devices.

Novel half-metallic L21 structured full-Heusler compound for promising spintronic applications: A DFT-based computer simulation

Abstract In search for novel magnetic materials, we discuss the computer estimation of structural, electronic, mechanical, thermodynamic and magnetic properties of yet-to-be synthesized but stable Fe2TaGe alloy. We make use of density functional theory and mechanical aspects for this resolution. The scrutiny of structural and mechanical stability outlines the L21 structure as the stable phase. Interestingly, while the Fe2TaX (X = Al,Ga,In) compounds are reported to be non-magnetic semiconductors, the Fe-Ge compound comes out to be a ferromagnetic half-metal. The computed electronic structure reveals a half-metallic gap EHM = 0.05 eV for the PBE functional; while as for the mBJ potential, EHM = 0.21 eV in spin-down channel. From the elastic studies, the present system falls out to be a ductile material along with a Debye temperature of 590.14 K. The magnetic evolution predicted from Slater-Pauling rule (Mt-24) manifests the total integral magnetic moment to be one Bohr magneton, and the same is reflected from ab-intio simulations. The predictions of thermodynamic and ground-state properties from extensive first-principles calculations could be useful for its future experimental realization with intriguing applications.

First-Principles Investigation on the Fully Compensated Ferrimagnetic Behavior in Ti2NbSb and TiZrNbSb**Supported by the National Natural Science Foundation of China under Grant No 51301119, the Natural Science Foundation for Young Scientists of Shanxi Province under Grant No 2013021010-1, and the Scientific and Technological Innovation Programs of Higher Education Institutions of Shanxi Province under Grant No 201802023.

The electronic structures of Ti2NbSb with Hg2CuTi structure and TiZrNbSb with LiMgPdSn structure are investigated using first-principles calculations. The results indicate that Ti2NbSb is a fully compensated ferrimagnetic spin-gapless semiconductor with an energy gap of 0.13 eV, and TiZrNbSb is a half-metallic fully compensated ferrimagnet with a half-metallic gap of 0.17 eV. For Ti2NbSb, the total energy of the Hg2CuTi structure is 0.62 eV/f.u. higher than that of the L21 structure, which is the ground state, and for TiZrNbSb, the total energy of the structure considered in this work is only 0.15 eV/f.u. larger than that of the ground state. Thus both of them may be good candidates for spintronic applications.

The electronic and magnetic proprieties of the rare earth-based quaternary Heusler compound LuCoVGe

This manuscript reports the theoretical results on the magnetic and electronic properties of the new rare-earth element based LuCoVGe equiatomic quaternary Heusler (EQH). To investigate the magnetic and electronic properties of this compound, we used the both Methods: The first-principles calculations using Quantum Espresso and the Monte Carlo simulations (MCS). The good properties of LuCoVGe alloys that is, large half-metallic gaps and 100% spin polarization fulfill the requirements of the candidate materials for diverse applications especially in spintronics. A clear behavior of half-metallicity appearing in the First principles calculations when to investigate the density of states (DOS) and band structure of the Heusler compound LuCoVGe. On the other hand, for non-null temperature values, the behavior of the total magnetizations are presented as a function of the temperature, exchange coupling interactions, crystal field and the external magnetic field. Finally, we outlined and talked about the hysteresis loops as a function of the external magnetic field, when settling the values of the examined physical parameters.

First-Principle Predictions of Electronic Properties and Half-Metallic Ferromagnetism in Vanadium-Doped Rock-Salt CaS

The objective of this study is to theoretically investigate the electronic, structural and magnetic properties of calcium sulfide (CaS) doped with transition metal vanadium (V) at various concentrations of this element in the rock-salt phase. All properties of Ca1−xVxS compounds are achieved using the full potential linearized augmented plane wave (FP-LAPW) method with a density functional theory (DFT) implemented in WIEN2 K code. The results obtained show that the Ca0.75V0.25S and the Ca0.50V0.50S compounds are of half-metallic ferromagnetic (HMF) character at a 100% spin polarization, which makes them potential candidates for spin injection applications in spintronic devices, while the Ca0.25V0.75S compound depicted a nearly half-metallic character. In all compounds, the data of the magnetic moment demonstrated that the vanadium impurity atom (3 μB) is the most important source by comparison with the Ca and S, which have minor contributions. In addition, the half-metallic gap (GHM) is an important parameter to consider for potential applications in spintronic devices, which are 0.916 eV and 0.315 eV, respectively, for Ca0.75V0.25S and Ca0.50V0.50S compounds, while for x = 0.75, it is destroyed due to the broadening of 3d states of vanadium impurity in the gap. However, an experimental confirmation is needed to confirm our predictions.

The electronic, half-metallic, and magnetic properties of Ca1-xCrxS ternary alloys: Insights from the first-principle calculations

The electronic, structural, and magnetic characteristics of Cr atom substituting Ca atom in rocksalt CaS have been investigated within the formalism of (GGA + PBE) and PBE with Hubbard correction (GGA + U). Our findings point out that the ternary alloys are dynamically stable depending on the obtained results of elastic constants. For structural properties, it is clear that the lattice constants decrease and bulk modulus increases with increasing concentration of chromium impurity. Interestingly, the perceived total magnetic moments increase with the Cr concentration and reaches the maximum for Ca0.25Cr0.75S, which is mainly composed of Cr atoms. Besides, it is found from PBE and PBE + U calculations that the Cr-substituted CaS gives half-metallic ferromagnetism (HMF). Finally, the deduced results of minority-spin bands demonstrate a half-metallic ferromagnetic gap and half-metallic (HM) gap. The predicted results confirmed that Ca1-xCrxS could be considered as a promising candidate material for spintronics applications.

Investigation of new d0 half-metallic full-heusler alloys N2BaX (X=Rb, Cs, Ca and Sr) using first-principle calculations

The first-principle density functional theory (DFT) calculations were employed to investigate the structural, elastic, electronic, magnetic properties and half-metallicity of N2BaX (X = Rb, Cs, Ca and Sr) new d0 half-metallic full-Heusler compounds with Hg2CuTi-type and Cu2MnAl-type structures within generalized gradient approximation Perdew, Burke, and Ernzerhof GGA-PBE and the modified Becke-Johnson potential mBJ-GGA-PBE for the exchange correlation potential. Total energy calculations show that formation of these alloys in Cu2MnAl-type structure are energetically favorable and are more stable in the ferromagnetic phase than Hg2CuTi-type structure. We have found that N2BaX (X = Rb, Cs, Ca and Sr) alloys in Cu2MnAl-type structure are half-metallic ferromagnets with an integer total magnetic moment at the equilibrium lattice constant, which were in agreement with Slater–Pauling rule (Mtot = 16-Ztot). The half-metallicity was discussed for N2BaX using the energy band structure, our calculations show that the minority spin channel has metallic nature and the majority spin channel has a wide semiconducting gap of 3.78, 4.60, 5.44 and 3.74eV and they has a huge half-metallic gap of 1.56, 2.33, 2.39 and 1.59 eV for N2BaCa, N2BaCs, N2BaRb and N2BaSr respectively with the mBJ-GGA-PBE.

Exploring half-metallic Co-based full Heusler alloys using a DFT+U method combined with linear response approach.

A density functional theory (DFT)+U method based on linear response (LR) theory was applied to investigate the electronic structures of a Co-based ternary full Heusler alloy Co2YSi to explore half-metallic (HM) ferromagnets with a wide HM gap. The LR-based DFT+U calculations tend to obtain a reasonable correlation parameter for the Y site, while the correlation of the Co site misdirects to the unphysical ground state due to the overestimated parameter value that arises from the delocalized electronic structure of Co. Furthermore, we found that the HM gap of Co2MnSi originates from the Co orbital in the conduction state and the Co–Mn hybridizing t2g orbital in the valence state around the Fermi energy. This means that the HM gap is a tunable property by selecting the Y element and/or mixing several elements into the Y site through t2g atomic-orbital coupling. Our LR-based DFT+U method was extended to other ternary Co2YSi and quaternary Co2(Y,Mn)Si. We found that Co2(Ti0.25,Mn0.75)Si and Co2(Fe0.25,Mn0.75)Si show HM nature, with the Fermi energy being at almost the center of the minority band gap, which leads to high thermal stability.

Structure and half-metallic ferromagnetism of quaternary Heusler compounds CoMnZn<i>Z</i>

Using the first principle full-potential linearized augmented wave method we study the electronic structure and elastic and magnetic properties of CoMnZn<i>Z</i> (<i>Z</i> = Si, Ge, Sn, Pb) LiMgPdSn-type Heusler alloys. These compounds have the composition CoMnZn<i>Z</i> with 1︰1︰1︰1 stoichiometry, where <i>Z</i> denotes the main group element Si, or Ge, or Sn, or Pb. The exchange-correlations are treated within the generalized gradient approximation of Perdewe-Burke-Ernzerhof. For each of all studied Heusler alloys, the ferromagnetic state is considered to be more stable than the paramagnetic state, judged by the energy. The total energy of the magnetic calculation is lower than that of the nonmagnetic state for each of all three serise compounds at the equilibrium lattice constant, indicating that the magnetic state is more stable than the nonmagnetic state. We determine the elastic constants <i>C</i><sub>11</sub>, <i>C</i><sub>12</sub> and <i>C</i><sub>44</sub>, which have not been established previously in experiment nor in theory. The elastic constant indicates the weakened resistance to sheardeformation compared with the resistance to unidirectional compression. We derive other mechanical parameters, i.e., the shear modulus <i>G</i>, Young’s modulus <i>E</i>, Poisson’s ratio <i>ν</i>, and shear anisotropic factor <i>A</i>, which are the important elastic moduli for applications. These compounds each have a lower anisotropy and possess a low probability to develop micro-crack or structural defect in its growing process. The sound velocity and Debye temperature for each of the CoMnZn<i>Z</i> (<i>Z</i> = Si, Ge, Sn, Pb) compounds in their stable structure are calculated. The CoMnZnPb exhibits the lowest Debye temperature, and the highest value is observed for CoMnZnGe. The electronic structure calculations show that CoMnZn<i>Z</i> (<i>Z</i> = Si, Ge, Sn) each exhibit a gap in the band of minority states, and they are clearly half-metallic ferromagnets, except for the CoMnZnPb. The CoMnZn<i>Z</i> (<i>Z</i> = Si, Ge, Sn) compounds and their magnetic moments are in reasonable agreement with the Slater-Pauling rule, and they comply with a Slater-Pauling rule of <i>M</i><sub>t</sub> = <i>Z</i><sub>t</sub> – 28, which indicates the half metallicity and high spin polarization for these compounds. The CoMnZnSi compound has the largest half-metallic gap value and the gap is about 0.66 eV. The magnetic properties are primarily determined by the Mn atoms, which contribute the highest magnetic moments. The localmoment of the <i>Z</i> element atom is negligibly small. The hybridization of the d orbitals between Co and Mn can explain the origin of the Slater-Pauling rule in half-metallic quaternary Heusler alloys. The half-metallic gap comes mainly from the interaction between the Co and Mn atoms.

High TMR in MXene-Based Mn2CF2/Ti2CO2/Mn2CF2 Magnetic Tunneling Junction.

We suggest an MXene-based magnetic tunnel junction (MTJ) design. The device characteristics of the MTJ were investigated by nonequilibrium Green's function formalism within the density functional theory. Inspired by the first synthesized magnetic MAX crystal of Mn2GaC, its two-dimensional (2D) counterpart of the half-metallic Mn2CF2 MXene layer was selected as the magnetic electrode. The tunneling barrier was chosen as Ti2CO2 MXene, which is one of the most studied MXenes in experimental and theoretical works. It is beneficial that both the electrodes and the tunneling barrier are 2D materials from the same material family and have similar structures. The common device problem of lattice mismatch does not occur in our MTJ design because the lattice parameters are compatible. In addition, the band gap of Ti2CO2 tunneling barrier is almost the same as the half-metallic gap of Mn2CF2 electrodes. Both the barrier and the electrodes have a common C layer that contributes the most to the transmission. Our MTJ design consists of structurally and electronically well-matched components. We find that the tunneling magnetoresistance ratio has a peak value of ≈106 and stays higher than ≈103 under the bias voltages up to 1 V. Since the applied bias voltages are within the energy gap of the tunneling barrier, the half-metallic character of the conduction is preserved up to 1 V. The tunneling-based transmission was observed in all of the three devices with varying tunneling barrier widths, and the current decreases with increasing width. The MXene-based MTJ has promising device characteristics.

Theoretical study of the structural stability, electronic and magnetic properties of XVSb (X = Fe, Ni, and Co) half-Heusler compounds

The structural, electronic and magnetic properties of half-Heusler compounds XVSb (X $=$ Fe, Co and Ni) are investigated by using the density functional theory with generalized gradient approximation (GGA), and Tran-Blaha modified Becke-Johnson (TB-mBJ) exchange potential approximation. It is found that the half-metallic gaps are generally reasonably widened by mBJ as compared to the GGA approximation. The magnetic proprieties of XVSb (X $=$ Fe, Co and Ni) are well defined within mBJ with an exact integer value of magnetic moment. The band gaps given by TB-mBJ are in good agreement with the available theoretical data. The FeVSb exhibits a semiconductor nature. The CoVSb and NiVSb present half-metallic behaviour with total magnetic moment of $1\mu_\text{B}$ and $2\mu_\text{B}$ in good agreement with Slater-Pauling rule. These alloys seem to be a potential candidate of spintronic devices.

Structure, Magnetism, and Electronic Properties of Inverse Heusler Alloy Ti2CoAl/MgO(100) Herterojuction: The Role of Interfaces

In this study, the interface structures, atom-resolved magnetism, density of states, and spin polarization of 10 possible atomic terminations in the Ti2CoAl/MgO(100) heterojunction were comprehensively investigated using first-principle calculations. In the equilibrium interface structures, the length of the alloy–Mg bond was found to be much longer than that of the alloy–O bond because of the forceful repulsion interactions between the Heusler interface atoms and Mg atoms. The competition among d-electronic hybridization, d-electronic localization, and the moving effect of the interface metal atoms played an important role in the interface atomic magnetic moment. Unexpected interface states appeared in the half-metallic gap for all terminations. The “ideal” half-metallicity observed in the bulk had been destroyed. In TiAl–Mg and AlAl–O terminations, the maximal spin polarization of about 65% could be reserved. The tunnel magnetoresistance (TMR) value was deduced to be lower than 150% in the Ti2CoAl/MgO(100) heterojunction at low temperature.

Prediction of a Dynamically Stable New Half-Metallic Phase for the BaN and BaC Compounds

The structural, magnetic, elastic, mechanical, and thermodynamic properties of BaC and BaN compounds in different phases were studied using first-principle calculations based on spin-polarized density functional theory within the generalized gradient approximation (GGA-PBEsol) and the modified Becke–Johnson approach (mBJ-GGA-PBEsol) for the exchange-correlation energy and potential. The following phases—rock-salt (NaCl), CsCl, zinc blende (ZB), NiAs- and WZ-type hexagonal, tetragonal (P4/nmm), and orthorombic (Pnma) phases of BaC and BaN compounds—were considered. We obtained that Pnma phase has the lowest energy configuration as a function of the volume for both the BaN and BaC compounds. The ferromagnetic phase is energetically favored with respect to the non-magnetic phase in the BaN and BaC compounds, except for the CsCl phase in the BaC compound. Considering the phonon dynamics of BaN and BaC compounds in the Pnma, NaCl, ZB, and WZ phases, we observed that the BaN and BaC compounds in the Pnma, NaCl, and ZB phases are dynamically stable. The calculated elastic properties for the Pnma, NaCl, and ZB phases show that they are elastically stable. The Pnma phase for the BaN and BaC compounds, which is a new phase was found to be dynamically and elastically stable. The BaN and BaC compounds exhibit half-metallic behavior in the Pnma, NaCl, and ZB phases. The half-metallic and magnetic character found in the BaN and BaC compounds are attributed to the presence of spin-polarized 2p orbitals of the nitrogen and carbon atoms, respectively. We found that BaN and BaC compounds are half-metallic ferromagnets with magnetic moment of 1 μB and 2 μB per formula unit, respectively. Using the GGA-PBEsol (mBJ-GGA-PBEsol) approach, our calculated half-metallic gaps for BaN and BaC compounds are 0.22 eV (0.54 eV) and 0.32 eV (0.44 eV) in the Pnma phase, 0.23 eV (1.32 eV) and 0.35 eV (1.00 eV) in the NaCl phase, and 0.38 eV (1.54 eV) and 0.50 eV (1.57 eV) in the ZB phase, respectively.